methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate

C9H13F3O3 — CID 103272469

IUPACmethyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(OCC(F)(F)F)CCC1
InChIInChI=1S/C9H13F3O3/c1-14-7(13)5-8(3-2-4-8)15-6-9(10,11)12/h2-6H2,1H3
InChIKeyIKXKMDPEADBOJV-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate

methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate (PubChem CID 103272469) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate
PubChem CID103272469
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(OCC(F)(F)F)CCC1
InChIInChI=1S/C9H13F3O3/c1-14-7(13)5-8(3-2-4-8)15-6-9(10,11)12/h2-6H2,1H3
InChIKeyIKXKMDPEADBOJV-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate (CID 103272469) is methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate is COC(=O)CC1(OCC(F)(F)F)CCC1.
What is the InChIKey of methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate?
The InChIKey is IKXKMDPEADBOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-14-7(13)5-8(3-2-4-8)15-6-9(10,11)12/h2-6H2,1H3.
What are the key properties of methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate?
methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate has a molecular weight of 226.19 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetate is sourced from PubChem (CID 103272469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).